1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C26H23F3N4O2 — CID 10896126

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H23F3N4O2/c1-15-8-17(11-19(9-15)26(27,28)29)13-32-25(35)22-12-20-21(6-3-7-23(20)34)33(22)14-16-4-2-5-18(10-16)24(30)31/h2-12,34H,13-14H2,1H3,(H3,30,31)(H,32,35)
InChIKeyKGJMNJQHRNGVAG-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.94
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 10896126) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID10896126
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C26H23F3N4O2/c1-15-8-17(11-19(9-15)26(27,28)29)13-32-25(35)22-12-20-21(6-3-7-23(20)34)33(22)14-16-4-2-5-18(10-16)24(30)31/h2-12,34H,13-14H2,1H3,(H3,30,31)(H,32,35)
InChIKeyKGJMNJQHRNGVAG-UHFFFAOYSA-N
XLogP4.94
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-Tetrahydro pyrido[3,4-b]indole 32
CID 6539947
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9829805
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10928936
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 10929854
N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 11048452
N,1-bis[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indole-2-carboxamide
CID 11070239
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-1H-indole-2-carboxamide
CID 11091496
1-[(3-carbamimidoylphenyl)methyl]-N-[(3-chlorophenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10873723
1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxy-1H-indole-2-carboxamide
CID 10884908
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]-1H-indole-2-carboxamide
CID 10885612
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(3-iodophenyl)methyl]-1H-indole-2-carboxamide
CID 10896662

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 10896126) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is KGJMNJQHRNGVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-15-8-17(11-19(9-15)26(27,28)29)13-32-25(35)22-12-20-21(6-3-7-23(20)34)33(22)14-16-4-2-5-18(10-16)24(30)31/h2-12,34H,13-14H2,1H3,(H3,30,31)(H,32,35).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 10896126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).